Published 1987
| Version v1
Journal article
CNDO parametrization for Mo, Tc and Re atoms
Description
Parametrization of CNDO method for Mo, Tc, Re is presented. Parameters have been determined as a result of comparison of theelectron (M2Cl8)n- (M=Mo, Tc, Re; n=4, 3, 2) structure prepared by SNDO method with the results of calculations by SCF-Xα-SW method as well as ab initio. The results obtained by using parameters determined by such a way allow to describe correctly charge distribution in complexes, bond orders, as well as orbital energies, but they describe unsatisfactorily electron transformations
Additional details
Additional titles
- Original title (Russian)
- Параметризация PPDP для атомов Мо, Тc и Ре
Publishing Information
- Journal Title
- Koord. Khim.
- Journal Volume
- 13
- Journal Issue
- 4
- Series
- Koord. Khim.
- Journal Page Range
- 492-496
- ISSN
- 0132-344X
- CODEN
- KOKHD
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- USSR
- INIS RN
- 19016539
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S38: RADIATION CHEMISTRY, RADIOCHEMISTRY AND NUCLEAR CHEMISTRY;
- Descriptors DEI
- ANIONS; CHARGE DISTRIBUTION; CHEMICAL BONDS; CHLORIDES; ELECTRONIC STRUCTURE; LCAO METHOD; MOLECULAR STRUCTURE; MOLYBDENUM COMPLEXES; RHENIUM COMPLEXES; TECHNETIUM COMPLEXES
- Descriptors DEC
- CHARGED PARTICLES; CHLORINE COMPOUNDS; COMPLEXES; HALIDES; HALOGEN COMPOUNDS; IONS; TRANSITION ELEMENT COMPLEXES